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Volumn 84, Issue 6, 2003, Pages 3636-3645

Molecular dynamics simulations of lipid bilayers: Major artifacts due to truncating electrostatic interactions

Author keywords

[No Author keywords available]

Indexed keywords

DIPALMITOYLPHOSPHATIDYLCHOLINE; LIPID;

EID: 0038440700     PISSN: 00063495     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0006-3495(03)75094-2     Document Type: Article
Times cited : (384)

References (66)
  • 1
    • 36449008656 scopus 로고
    • Computer simulation of a phospholipid monolayer-water system: The influcence of long range forces on water structure and dynamics
    • Alper, H. E., D. Bassolino, and T. R. Stouch. 1993a. Computer simulation of a phospholipid monolayer-water system: The influcence of long range forces on water structure and dynamics. J. Chem. Phys. 98:9798-9807.
    • (1993) J. Chem. Phys. , vol.98 , pp. 9798-9807
    • Alper, H.E.1    Bassolino, D.2    Stouch, T.R.3
  • 2
    • 0000418513 scopus 로고
    • The limiting behavior of water hydrating a phospholipid monolayer. A computer simulation study
    • Alper, H. E., D. Bassolino-Klimas, and T. R. Stouch. 1993b. The limiting behavior of water hydrating a phospholipid monolayer. A computer simulation study. J. Chem. Phys. 99:5547-5559.
    • (1993) J. Chem. Phys. , vol.99 , pp. 5547-5559
    • Alper, H.E.1    Bassolino-Klimas, D.2    Stouch, T.R.3
  • 3
    • 0001539065 scopus 로고
    • Computer simulations of the dielectric properties of water: Studies of the simple point charge and transferrable intermolecular potential models
    • Alper, H. E., and R. M. Levy. 1989. Computer simulations of the dielectric properties of water: Studies of the simple point charge and transferrable intermolecular potential models. J. Chem. Phys. 91:1242-1251.
    • (1989) J. Chem. Phys. , vol.91 , pp. 1242-1251
    • Alper, H.E.1    Levy, R.M.2
  • 4
    • 0346401967 scopus 로고    scopus 로고
    • Molecular dynamics study of a lipid-DNA complex
    • Bandyopadhyay, S., M. Tarek, and M. L. Klein. 1999. Molecular dynamics study of a lipid-DNA complex. J. Phys. Chem. B. 103:10075-10080.
    • (1999) J. Phys. Chem. B , vol.103 , pp. 10075-10080
    • Bandyopadhyay, S.1    Tarek, M.2    Klein, M.L.3
  • 6
    • 0002775934 scopus 로고
    • Interaction models for water in relation to protein hydration
    • B. Pullman, editor, Reidel, Dordrecht, The Netherlands
    • Berendsen, H. J. C., J. P. M. Postma, W. F. van Gunsteren, and J. Hermans. 1981. Interaction models for water in relation to protein hydration. In Intermolecular Forces. B. Pullman, editor, Reidel, Dordrecht, The Netherlands. 331-342.
    • (1981) Intermolecular Forces , pp. 331-342
    • Berendsen, H.J.C.1    Postma, J.P.M.2    Van Gunsteren, W.F.3    Hermans, J.4
  • 7
    • 0030999097 scopus 로고    scopus 로고
    • Molecular dynamics simulations of a fluid bilayer of dipalmitoylphosphatidylcholine at full hydration, constant pressure, and constant temperature
    • Berger, O., O. Edholm, and F. Jahnig. 1997. Molecular dynamics simulations of a fluid bilayer of dipalmitoylphosphatidylcholine at full hydration, constant pressure, and constant temperature. Biophys. J. 72: 2002-2013.
    • (1997) Biophys. J. , vol.72 , pp. 2002-2013
    • Berger, O.1    Edholm, O.2    Jahnig, F.3
  • 8
    • 0034504155 scopus 로고    scopus 로고
    • Towards better integrators for dissipative particle dynamics simulations
    • Besold, G., I. Vattulainen, M. Karttunen, and J. M. Polson. 2000. Towards better integrators for dissipative particle dynamics simulations. Phys. Rev. E. 62:R7611-R7614.
    • (2000) Phys. Rev. E , vol.62
    • Besold, G.1    Vattulainen, I.2    Karttunen, M.3    Polson, J.M.4
  • 9
    • 0025993884 scopus 로고
    • Physical properties of the fluid lipid-bilayer component of cell membranes: A perspective
    • Bloom, M., E. Evans, and O. G. Mouritsen. 1991. Physical properties of the fluid lipid-bilayer component of cell membranes: A perspective. Q. Rev. Biophys. 24:293-397.
    • (1991) Q. Rev. Biophys. , vol.24 , pp. 293-397
    • Bloom, M.1    Evans, E.2    Mouritsen, O.G.3
  • 10
    • 0001231454 scopus 로고
    • Structural dynamics in phospholipid bilayers from deuterium spin-lattice relaxation time measurements
    • Brown, M. F., J. Seelig, and U. Häberlen. 1979. Structural dynamics in phospholipid bilayers from deuterium spin-lattice relaxation time measurements. J. Chem. Phys. 70:5045-5053.
    • (1979) J. Chem. Phys. , vol.70 , pp. 5045-5053
    • Brown, M.F.1    Seelig, J.2    Häberlen, U.3
  • 11
    • 0000094135 scopus 로고    scopus 로고
    • Collective motion artifacts arising in long-duration molecular dynamics simulations
    • Chiu, S.-W., M. Clark, S. Subramaniam, and E. Jacobsson. 2000. Collective motion artifacts arising in long-duration molecular dynamics simulations. J. Comput. Chem. 21:121-131.
    • (2000) J. Comput. Chem. , vol.21 , pp. 121-131
    • Chiu, S.-W.1    Clark, M.2    Subramaniam, S.3    Jacobsson, E.4
  • 12
    • 0036787706 scopus 로고    scopus 로고
    • Cholesterol-induced modifications in lipid bilayers: A simulation study
    • Chiu, S. W., E. Jacobsson, R. J. Mashl, and H. L. Scott. 2002. Cholesterol-induced modifications in lipid bilayers: A simulation study. Biophys. J. 83:1842-1853.
    • (2002) Biophys. J. , vol.83 , pp. 1842-1853
    • Chiu, S.W.1    Jacobsson, E.2    Mashl, R.J.3    Scott, H.L.4
  • 13
    • 0028316186 scopus 로고
    • A comparison of DMPC- and DLPE-based lipid bilayers
    • Damodaran, K. V., and J. K. M. Merz. 1994. A comparison of DMPC- and DLPE-based lipid bilayers. Biophys. J. 66:1076-1087.
    • (1994) Biophys. J. , vol.66 , pp. 1076-1087
    • Damodaran, K.V.1    Merz, J.K.M.2
  • 14
    • 0028929692 scopus 로고
    • Restatement of order parameters in biomembranes: Calculation of C-C bond order parameters from C-D quadrupolar splittings
    • Douliez, J.-P., A. Leonard, and E. J. Dufourc. 1995. Restatement of order parameters in biomembranes: Calculation of C-C bond order parameters from C-D quadrupolar splittings. Biophys. J. 68:1727-1739.
    • (1995) Biophys. J. , vol.68 , pp. 1727-1739
    • Douliez, J.-P.1    Leonard, A.2    Dufourc, E.J.3
  • 15
    • 33751155371 scopus 로고
    • The origin of the hydration interaction of lipid bilayers from MD simulation of dipalmitoyl-phosphatidylcholine membranes in gel and liquid crystalline phases
    • Essman, U., L. Perera, and M. L. Berkowitz. 1995a. The origin of the hydration interaction of lipid bilayers from MD simulation of dipalmitoyl-phosphatidylcholine membranes in gel and liquid crystalline phases. Langmuir. 11:4519-4531.
    • (1995) Langmuir. , vol.11 , pp. 4519-4531
    • Essman, U.1    Perera, L.2    Berkowitz, M.L.3
  • 17
    • 0033758069 scopus 로고    scopus 로고
    • Molecular dynamics simulations of lipid bilayers
    • Feller, S. E. 2000. Molecular dynamics simulations of lipid bilayers. Curr. Opin. Colloid Interface Sci. 5:217-223.
    • (2000) Curr. Opin. Colloid Interface Sci. , vol.5 , pp. 217-223
    • Feller, S.E.1
  • 18
    • 0037116518 scopus 로고    scopus 로고
    • Polyunsaturated fatty acids in lipid bilayers: Intrinsic and environmental contributions to their unique physical properties
    • Feller, S. E., K. Gawrisch, and A. D. MacKerell, Jr. 2001. Polyunsaturated fatty acids in lipid bilayers: Intrinsic and environmental contributions to their unique physical properties. J. Am. Chem. Soc. 124:318-326.
    • (2001) J. Am. Chem. Soc. , vol.124 , pp. 318-326
    • Feller, S.E.1    Gawrisch, K.2    MacKerell A.D., Jr.3
  • 19
    • 0000951252 scopus 로고    scopus 로고
    • Effect of electrostatic force truncation on interfacial and transport properties of water
    • Feller, S. E., R. W. Pastor, A. Rojnuckarin, S. Bogusz, and B. R. Brooks. 1996. Effect of electrostatic force truncation on interfacial and transport properties of water. J. Phys. Chem. 100:17011-17020.
    • (1996) J. Phys. Chem. , vol.100 , pp. 17011-17020
    • Feller, S.E.1    Pastor, R.W.2    Rojnuckarin, A.3    Bogusz, S.4    Brooks, B.R.5
  • 20
    • 0022670331 scopus 로고
    • The membrane dipole potential in a total membrane potential model
    • Flewelling, R. F., and W. L. Hubbel. 1986. The membrane dipole potential in a total membrane potential model. Biophys. J. 49:541-552.
    • (1986) Biophys. J. , vol.49 , pp. 541-552
    • Flewelling, R.F.1    Hubbel, W.L.2
  • 22
    • 0026635481 scopus 로고
    • Membrane dipole potentials, hydration forces, and the ordering of water at membrane surface
    • Gawrisch, K., D. Ruston, J. Zimmerberg, V. A. Parsegian, R. P. Rand, and N. Fuller. 1992. Membrane dipole potentials, hydration forces, and the ordering of water at membrane surface. Biophys. J. 61:1213-1223.
    • (1992) Biophys. J. , vol.61 , pp. 1213-1223
    • Gawrisch, K.1    Ruston, D.2    Zimmerberg, J.3    Parsegian, V.A.4    Rand, R.P.5    Fuller, N.6
  • 23
    • 0000396658 scopus 로고
    • A fast algorithm for particle simulation
    • Greengard, L., and V. Rokhlin. 1987. A fast algorithm for particle simulation. J. Comput. Phys. 73:325-348.
    • (1987) J. Comput. Phys. , vol.73 , pp. 325-348
    • Greengard, L.1    Rokhlin, V.2
  • 25
    • 0037627173 scopus 로고    scopus 로고
    • Effect of artificial periodicity in simulations of biomolecules under Ewald boundary conditions: A continuum electrostatics study
    • Hünenberger, P. H., and J. A. McCammon. 1999. Effect of artificial periodicity in simulations of biomolecules under Ewald boundary conditions: A continuum electrostatics study. Biophys. Chem. 78:69-88.
    • (1999) Biophys. Chem. , vol.78 , pp. 69-88
    • Hünenberger, P.H.1    McCammon, J.A.2
  • 26
    • 0038545002 scopus 로고    scopus 로고
    • Structure and dynamic properties of diunsaturated 1-palmitoyl-2-linoleoyl-sn-glycero3-phosphatidylcholine lipid bilayer from molecular dynamics simulation
    • Hyvönen, M., T. T. Rantala, and M. Ala-Korpela. 1997. Structure and dynamic properties of diunsaturated 1-palmitoyl-2-linoleoyl-sn-glycero3-phosphatidylcholine lipid bilayer from molecular dynamics simulation. Biophys. J. 73:2907-2923.
    • (1997) Biophys. J. , vol.73 , pp. 2907-2923
    • Hyvönen, M.1    Rantala, T.T.2    Ala-Korpela, M.3
  • 27
    • 0031834850 scopus 로고    scopus 로고
    • Importance of explicit salt ions for protein stability in molecular dynamics simulation
    • Ibragimova, G. T., and R. C. Wade. 1998. Importance of explicit salt ions for protein stability in molecular dynamics simulation. Biophys. J. 74: 2906-2911.
    • (1998) Biophys. J. , vol.74 , pp. 2906-2911
    • Ibragimova, G.T.1    Wade, R.C.2
  • 31
    • 0032580354 scopus 로고    scopus 로고
    • Drug delivery and targeting
    • Langer, R. 1998. Drug delivery and targeting. Nature. 392(Suppl.):5-10.
    • (1998) Nature , vol.392 , Issue.SUPPL. , pp. 5-10
    • Langer, R.1
  • 33
    • 0033932839 scopus 로고    scopus 로고
    • Mesoscopic undulations and thickness fluctuations in lipid bilayers from molecular dynamics simulations
    • Lindahl, E., and O. Edholm. 2000. Mesoscopic undulations and thickness fluctuations in lipid bilayers from molecular dynamics simulations. Biophys. J. 79:426-433.
    • (2000) Biophys. J. , vol.79 , pp. 426-433
    • Lindahl, E.1    Edholm, O.2
  • 34
    • 0035789518 scopus 로고    scopus 로고
    • GROMACS 3.0: A package for molecular simulation and trajectory analysis
    • Lindahl, E., B. Hess, and D. van der Spoel. 2001. GROMACS 3.0: A package for molecular simulation and trajectory analysis. J. Mol. Model. 7:306-317.
    • (2001) J. Mol. Model , vol.7 , pp. 306-317
    • Lindahl, E.1    Hess, B.2    Van der Spoel, D.3
  • 36
    • 0035812426 scopus 로고    scopus 로고
    • Simulation of the spontaneous aggregation of phospholipids into bilayers
    • Marrink, S. J., E. Lindahl, O. Edholm, and A. E. Mark. 2001. Simulation of the spontaneous aggregation of phospholipids into bilayers. J. Am. Chem. Soc. 123:8638-8639.
    • (2001) J. Am. Chem. Soc. , vol.123 , pp. 8638-8639
    • Marrink, S.J.1    Lindahl, E.2    Edholm, O.3    Mark, A.E.4
  • 37
    • 0036841535 scopus 로고    scopus 로고
    • Molecular dynamics simulation of spontaneous membrane fusion during a cubic-hexagonal phase transition
    • Marrink, S. J., and D. P. Tieleman. 2002. Molecular dynamics simulation of spontaneous membrane fusion during a cubic-hexagonal phase transition. Biophys. J. 83:2386-2392.
    • (2002) Biophys. J. , vol.83 , pp. 2386-2392
    • Marrink, S.J.1    Tieleman, D.P.2
  • 38
    • 0009485123 scopus 로고    scopus 로고
    • A reciprocal space based method for treating long range interactions in ab initio and force-fieldbased calculations in clusters
    • Martyna, G. J., and M, E. Tuckerman. 1999. A reciprocal space based method for treating long range interactions in ab initio and force-fieldbased calculations in clusters. J. Chem. Phys. 110:2810-2821.
    • (1999) J. Chem. Phys. , vol.110 , pp. 2810-2821
    • Martyna, G.J.1    Tuckerman, M.E.2
  • 39
    • 0026721034 scopus 로고
    • Interbilayer interactions between sphingomyelin and sphingomyelin/cholesterol bilayers
    • McIntosh, T. J., S. A. Simon, D. Needham, and C.-H. Huang. 1992. Interbilayer interactions between sphingomyelin and sphingomyelin/cholesterol bilayers. Biochemistry. 31:2020-2024.
    • (1992) Biochemistry , vol.31 , pp. 2020-2024
    • McIntosh, T.J.1    Simon, S.A.2    Needham, D.3    Huang, C.-H.4
  • 41
    • 0036536225 scopus 로고    scopus 로고
    • A new reciprocal space based treatment of long range interactions on surfaces
    • Mináry, P., M. E. Tuckerman, K. A. Pihakari, and G. J. Martyna. 2002. A new reciprocal space based treatment of long range interactions on surfaces. J. Chem. Phys. 116:5351-5362.
    • (2002) J. Chem. Phys. , vol.116 , pp. 5351-5362
    • Mináry, P.1    Tuckerman, M.E.2    Pihakari, K.A.3    Martyna, G.J.4
  • 43
    • 0033850287 scopus 로고    scopus 로고
    • On the truncation of long-range electrostatic interactions in DNA
    • Norberg, J., and L. Nilsson. 2000. On the truncation of long-range electrostatic interactions in DNA. Biophys. J. 79:1537-1553.
    • (2000) Biophys. J. , vol.79 , pp. 1537-1553
    • Norberg, J.1    Nilsson, L.2
  • 46
    • 0033024177 scopus 로고    scopus 로고
    • Molecular dynamics simulations of biomolecules: Long-range electrostatic effects
    • Sagui, C., and T. A. Darden. 1999. Molecular dynamics simulations of biomolecules: Long-range electrostatic effects. Annu. Rev. Biophys. Biomol. Struct. 28:155-179.
    • (1999) Annu. Rev. Biophys. Biomol. Struct. , vol.28 , pp. 155-179
    • Sagui, C.1    Darden, T.A.2
  • 47
    • 0034962090 scopus 로고    scopus 로고
    • Structural properties of a highly polyunsaturated lipid bilayer from molecular dynamics simulations
    • Saiz, L., and M. L. Klein. 2001. Structural properties of a highly polyunsaturated lipid bilayer from molecular dynamics simulations. Biophys. J. 81:204-216.
    • (2001) Biophys. J. , vol.81 , pp. 204-216
    • Saiz, L.1    Klein, M.L.2
  • 48
    • 0036286655 scopus 로고    scopus 로고
    • Computer simulation studies of model biological membranes
    • Saiz, L., and M. L. Klein. 2002. Computer simulation studies of model biological membranes. Acc. Chem. Res. 35:482-489.
    • (2002) Acc. Chem. Res. , vol.35 , pp. 482-489
    • Saiz, L.1    Klein, M.L.2
  • 49
    • 0026755515 scopus 로고
    • Cutoff size does strongly influence molecular dynamics results on solvated polypeptides
    • Schreiber, H., and O. Steinhauser. 1992. Cutoff size does strongly influence molecular dynamics results on solvated polypeptides. Biochemistry. 31:5856-5860.
    • (1992) Biochemistry , vol.31 , pp. 5856-5860
    • Schreiber, H.1    Steinhauser, O.2
  • 50
    • 0000254361 scopus 로고    scopus 로고
    • A Voronoi analysis of lipid area fluctuation in a bilayer
    • Shinoda, W., and S. Okazaki. 1998a. A Voronoi analysis of lipid area fluctuation in a bilayer. J. Chem. Phys. 109:1517-1521.
    • (1998) J. Chem. Phys. , vol.109 , pp. 1517-1521
    • Shinoda, W.1    Okazaki, S.2
  • 51
    • 0001765178 scopus 로고    scopus 로고
    • Molecular dynamics study on electrostatic properties of a lipid bilayer: Polarization, electrostatic potential, and the effects on structure and dynamics of water near the interface
    • Shinoda, W., M. Shimizu, and S. Okazaki. 1998b. Molecular dynamics study on electrostatic properties of a lipid bilayer: Polarization, electrostatic potential, and the effects on structure and dynamics of water near the interface. J. Phys. Chem. B. 102:6647-6654.
    • (1998) J. Phys. Chem. B , vol.102 , pp. 6647-6654
    • Shinoda, W.1    Shimizu, M.2    Okazaki, S.3
  • 52
    • 0024389203 scopus 로고
    • Magnitude of the solvation pressure depends on dipole potential
    • Simon, S. A., and T. J. McIntosh. 1989. Magnitude of the solvation pressure depends on dipole potential. Proc. Natl. Acad. Sci. USA. 86:9263-9267.
    • (1989) Proc. Natl. Acad. Sci. USA , vol.86 , pp. 9263-9267
    • Simon, S.A.1    McIntosh, T.J.2
  • 53
    • 26744435700 scopus 로고
    • Peptides in ionic solutions: A comparison of the Ewald and switching function techniques
    • Smith, P. E., and B. M. Pettitt. 1991. Peptides in ionic solutions: A comparison of the Ewald and switching function techniques. J. Chem. Phys. 95:8430-8441.
    • (1991) J. Chem. Phys. , vol.95 , pp. 8430-8441
    • Smith, P.E.1    Pettitt, B.M.2
  • 54
    • 0032863720 scopus 로고    scopus 로고
    • Structure of dipalmitoylphosphatidylcholine/cholesterol bilayer at low and high cholesterol concentrations: Molecular dynamics simulation
    • Smondyrev, A. M., and M. L. Berkowitz. 1999. Structure of dipalmitoylphosphatidylcholine/cholesterol bilayer at low and high cholesterol concentrations: Molecular dynamics simulation. Biophys. J. 77:2075-2089.
    • (1999) Biophys. J. , vol.77 , pp. 2075-2089
    • Smondyrev, A.M.1    Berkowitz, M.L.2
  • 55
    • 0034028429 scopus 로고    scopus 로고
    • Molecular dynamics simulation of dipalmitoylphosphatidylcholine membrane with cholesterol sulfate
    • Smondyrev, A. M., and M. L. Berkowitz. 2000. Molecular dynamics simulation of dipalmitoylphosphatidylcholine membrane with cholesterol sulfate. Biophys. J. 78:1672-1680.
    • (2000) Biophys. J. , vol.78 , pp. 1672-1680
    • Smondyrev, A.M.1    Berkowitz, M.L.2
  • 56
    • 84986534166 scopus 로고
    • New spherical-cutoff methods for long-range forces in macromolecular simulations
    • Steinbach, P. J., and B. R, Brooks. 1994. New spherical-cutoff methods for long-range forces in macromolecular simulations. J. Comput. Chem. 15: 667-683.
    • (1994) J. Comput. Chem. , vol.15 , pp. 667-683
    • Steinbach, P.J.1    Brooks, B.R.2
  • 57
    • 0000112789 scopus 로고    scopus 로고
    • Molecular dynamics simulations of a fully hydrated dipalmitoylphosphatidylcholine bilayer with different macroscopic boundary conditions and parameters
    • Tieleman, D. P., and H. J. C. Berendsen. 1996. Molecular dynamics simulations of a fully hydrated dipalmitoylphosphatidylcholine bilayer with different macroscopic boundary conditions and parameters. J. Chem. Phys. 105:4871-4880.
    • (1996) J. Chem. Phys. , vol.105 , pp. 4871-4880
    • Tieleman, D.P.1    Berendsen, H.J.C.2
  • 58
    • 0031438285 scopus 로고    scopus 로고
    • A computer perspective of membranes: Molecular dynamics studies of lipid bilayer systems
    • Tieleman, D. P., S. J. Marrink, and H. J. C. Berendsen. 1997. A computer perspective of membranes: Molecular dynamics studies of lipid bilayer systems. Biochim. Biophys. Acta. 1331:235-270.
    • (1997) Biochim. Biophys. Acta , vol.1331 , pp. 235-270
    • Tieleman, D.P.1    Marrink, S.J.2    Berendsen, H.J.C.3
  • 59
    • 0035312897 scopus 로고    scopus 로고
    • Electrostatics calculations: Recent methodological advances and applications to membranes
    • Tobias, D. J. 2001. Electrostatics calculations: Recent methodological advances and applications to membranes. Curr. Opin. Struct. Biol. 11:253-261.
    • (2001) Curr. Opin. Struct. Biol. , vol.11 , pp. 253-261
    • Tobias, D.J.1
  • 60
    • 0001349174 scopus 로고    scopus 로고
    • Validation of molecular dynamics simulation
    • van Gunsteren, W. F., and A. E. Mark. 1998. Validation of molecular dynamics simulation. J. Chem. Phys. 108:6109-6116.
    • (1998) J. Chem. Phys. , vol.108 , pp. 6109-6116
    • Van Gunsteren, W.F.1    Mark, A.E.2
  • 61
    • 0037040812 scopus 로고    scopus 로고
    • Integration schemes for dissipative particle dynamics: From softly interacting systems towards hybrid models
    • Vattulainen, I., M. Karttunen, G. Besold, and J. M. Polson. 2002. Integration schemes for dissipative particle dynamics: From softly interacting systems towards hybrid models. J. Chem. Phys. 116:3967-3979.
    • (2002) J. Chem. Phys. , vol.116 , pp. 3967-3979
    • Vattulainen, I.1    Karttunen, M.2    Besold, G.3    Polson, J.M.4
  • 62
    • 0001455442 scopus 로고    scopus 로고
    • β 1 phase lipid bilayers in constant pressure and constant surface area ensembles
    • β 1 phase lipid bilayers in constant pressure and constant surface area ensembles. J. Chem. Phys. 112:4822-4832.
    • (2000) J. Chem. Phys. , vol.112 , pp. 4822-4832
    • Venable, R.M.1    Brooks, B.R.2    Pastor, R.W.3
  • 63
    • 0343005873 scopus 로고    scopus 로고
    • Molecular dynamics simulations of a polyalanine octapeptide under Ewald boundary conditions: Influence of artificial periodicity on peptide conformation
    • Weber, W., P. H. Hünenberger, and J. A. McCammon. 2000. Molecular dynamics simulations of a polyalanine octapeptide under Ewald boundary conditions: Influence of artificial periodicity on peptide conformation. J. Phys. Chem. B. 104:3668-3675.
    • (2000) J. Phys. Chem. B , vol.104 , pp. 3668-3675
    • Weber, W.1    Hünenberger, P.H.2    McCammon, J.A.3
  • 64
    • 36449007976 scopus 로고
    • The effect of longrange electrostatic interactions in simulations of macromolecular crystals: A comparison of the Ewald and truncated list methods
    • York, D. M., T. A. Darden, and L. G. Pedersen. 1993. The effect of longrange electrostatic interactions in simulations of macromolecular crystals: A comparison of the Ewald and truncated list methods. J. Chem. Phys. 99:8345-8348.
    • (1993) J. Chem. Phys. , vol.99 , pp. 8345-8348
    • York, D.M.1    Darden, T.A.2    Pedersen, L.G.3
  • 65
    • 0029110156 scopus 로고
    • Toward the accurate modeling of DNA: The importance of long-range electrostatics
    • York, D. M., W. Yang, H. Lee, T. Darden, and L. G. Pedersen. 1995. Toward the accurate modeling of DNA: The importance of long-range electrostatics. J. Am. Chem. Soc. 117:5001-5002.
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 5001-5002
    • York, D.M.1    Yang, W.2    Lee, H.3    Darden, T.4    Pedersen, L.G.5
  • 66
    • 0035424713 scopus 로고    scopus 로고
    • Efficient multiple time step method for used with Ewald and particle mesh Ewald for large biomolecular systems
    • Zhou, R., E. Harder, H. Xu, and B. J. Berne. 2001. Efficient multiple time step method for used with Ewald and particle mesh Ewald for large biomolecular systems. J. Chem. Phys. 115:2348-2358.
    • (2001) J. Chem. Phys. , vol.115 , pp. 2348-2358
    • Zhou, R.1    Harder, E.2    Xu, H.3    Berne, B.J.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.